GENERAL INFO

Title: 000132934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 32 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1005.62101274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3947 4.2369 -0.1050 6.1054

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.5778 -138.1963 -142.8949 5.4842 12.7956 2.6513

JOB |

Energies

Energy Value Units
SCF Done: -1005.62101103 Eh
Zero-point correction 0.473937 Eh
Thermal correction to Energy 0.502200 Eh
Thermal correction to Enthalpy 0.503144 Eh
Thermal correction to Gibbs Free Energy 0.408073 Eh
Sum of electronic and zero-point Energies -1005.147074 Eh
Sum of electronic and thermal Energies -1005.118811 Eh
Sum of electronic and thermal Enthalpies -1005.117867 Eh
Sum of electronic and thermal Free Energies -1005.212938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3521 -4.2791 -0.1567 6.1054

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.0608 -138.0524 -142.9361 7.1991 -12.7243 -2.4331

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